Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

0502549 - ÚFCH JH 2020 RIV GB eng J - Článek v odborném periodiku
Lang, Jakub - Brabec, Jiří - Saitow, M. - Pittner, Jiří - Neese, F. - Demel, Ondřej
Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method.
Physical Chemistry Chemical Physics. Roč. 21, č. 9 (2019), s. 5022-5038. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR GJ15-00058Y
Institucionální podpora: RVO:61388955
Klíčová slova: electron correlation methods * quandruply excited clusters * configuration-interaction
Obor OECD: Physical chemistry
Impakt faktor: 3.430, rok: 2019
Způsob publikování: Omezený přístup

In this article we report an implementation of the perturbative triples correction to Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). We tested the performance of DLPNO-MkCCSD(T) in calculations involving tetramethyleneethane and isomers of naphthynes. These tests show that more than 97% of triples energy was recovered with respect to the canonical MkCCSD(T) method, which together with the DLPNO-MkCCSD part accounts for about 99.70-99.85% of the total correlation energy. The applicability of the method was demonstrated on calculations of singlet-triplet gaps for several large systems: triangulene, dynemicin A, and a beryllium complex.
Trvalý link: http://hdl.handle.net/11104/0294454